(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(5-methyl-1,2-dihydroimidazol-3-yl)phenyl]methylidene]piperidin-2-one

C25H28FN3O2 — CID 86341067

About (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(5-methyl-1,2-dihydroimidazol-3-yl)phenyl]methylidene]piperidin-2-one

(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(5-methyl-1,2-dihydroimidazol-3-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 86341067) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(5-methyl-1,2-dihydroimidazol-3-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(5-methyl-1,2-dihydroimidazol-3-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 86341067
• Molecular Formula: C25H28FN3O2
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.22
• IUPAC Name: (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(5-methyl-1,2-dihydroimidazol-3-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1N1C=C(C)NC1
• InChI: InChI=1S/C25H28FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-15,18,27H,4-5,12,16H2,1-3H3/b21-13+/t18-/m0/s1
• InChIKey: WFBNVHUAZMXIDL-LANLRWRYSA-N
• XLogP: 4.83
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(5-methyl-1,2-dihydroimidazol-3-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(5-methyl-1,2-dihydroimidazol-3-yl)phenyl]methylidene]piperidin-2-one (CID 86341067) is (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(5-methyl-1,2-dihydroimidazol-3-yl)phenyl]methylidene]piperidin-2-one.

What is the SMILES notation for (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(5-methyl-1,2-dihydroimidazol-3-yl)phenyl]methylidene]piperidin-2-one?

The canonical SMILES for (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(5-methyl-1,2-dihydroimidazol-3-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1N1C=C(C)NC1.

What is the InChIKey of (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(5-methyl-1,2-dihydroimidazol-3-yl)phenyl]methylidene]piperidin-2-one?

The InChIKey is WFBNVHUAZMXIDL-LANLRWRYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-15,18,27H,4-5,12,16H2,1-3H3/b21-13+/t18-/m0/s1.

What are the key properties of (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(5-methyl-1,2-dihydroimidazol-3-yl)phenyl]methylidene]piperidin-2-one?

(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(5-methyl-1,2-dihydroimidazol-3-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 421.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(5-methyl-1,2-dihydroimidazol-3-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 86341067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).